3-[[3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
| Internal ID | 0ac269ac-696e-479e-9953-a2abe32360ab |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines |
| IUPAC Name | 3-[[3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(OC(C1NC(=O)CC(CCN=C(N)N)N)C(=O)O)N2C=CC(=NC2=O)N |
| SMILES (Isomeric) | C1=CC(OC(C1NC(=O)CC(CCN=C(N)N)N)C(=O)O)N2C=CC(=NC2=O)N |
| InChI | InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13H,3,5,7,17H2,(H,22,25)(H,26,27)(H2,18,23,28)(H4,19,20,21) |
| InChI Key | OJVBAQZCFZMOBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24N8O5 |
| Molecular Weight | 408.41 g/mol |
| Exact Mass | 408.18696590 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -5.80 |
| Atomic LogP (AlogP) | -2.77 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[[3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/db1ec580-802a-11ee-ac57-1f1bc43bf175.jpg "2D Structure of 3-[[3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6984 | 69.84% |
| Caco-2 | - | 0.8982 | 89.82% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.4728 | 47.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7817 | 78.17% |
| BSEP inhibitior | - | 0.6085 | 60.85% |
| P-glycoprotein inhibitior | - | 0.5972 | 59.72% |
| P-glycoprotein substrate | - | 0.5588 | 55.88% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.8415 | 84.15% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.8269 | 82.69% |
| CYP2C8 inhibition | - | 0.7694 | 76.94% |
| CYP inhibitory promiscuity | - | 0.9677 | 96.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5507 | 55.07% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5477 | 54.77% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6808 | 68.08% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6774 | 67.74% |
| Acute Oral Toxicity (c) | I | 0.3872 | 38.72% |
| Estrogen receptor binding | + | 0.6170 | 61.70% |
| Androgen receptor binding | + | 0.7790 | 77.90% |
| Thyroid receptor binding | - | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.5446 | 54.46% |
| Aromatase binding | + | 0.5682 | 56.82% |
| PPAR gamma | + | 0.6453 | 64.53% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.4749 | 47.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.96% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.05% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.62% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73753668 |
| LOTUS | LTS0270915 |
| wikiData | Q105193314 |